REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3el9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 0.628 120.439 119.800 0.019 0.000 2.307 2 Q HA 0.702 5.043 4.340 0.001 0.000 0.262 2 Q C -1.121 174.898 176.000 0.031 0.000 0.961 2 Q CA -0.656 55.161 55.803 0.023 0.000 0.882 2 Q CB 1.030 29.788 28.738 0.034 0.000 1.264 2 Q HN 0.387 nan 8.270 nan 0.000 0.446 3 I N 3.761 124.347 120.570 0.027 0.000 2.418 3 I HA 0.307 4.478 4.170 0.001 0.000 0.287 3 I C 0.242 176.383 176.117 0.040 0.000 1.008 3 I CA -0.726 60.594 61.300 0.033 0.000 1.104 3 I CB 1.995 40.002 38.000 0.012 0.000 1.264 3 I HN 0.709 nan 8.210 nan 0.000 0.438 4 T N 3.333 117.937 114.554 0.082 0.000 2.862 4 T HA 0.561 4.912 4.350 0.001 0.000 0.276 4 T C 0.404 175.123 174.700 0.033 0.000 0.974 4 T CA -0.653 61.501 62.100 0.091 0.000 0.966 4 T CB 1.520 70.573 68.868 0.307 0.000 1.072 4 T HN 0.482 nan 8.240 nan 0.000 0.538 5 L N -0.586 120.564 121.223 -0.122 0.000 3.122 5 L HA 0.280 4.620 4.340 0.001 0.000 0.274 5 L C 1.536 178.278 176.870 -0.212 0.000 1.222 5 L CA -0.543 54.189 54.840 -0.181 0.000 1.028 5 L CB 0.046 41.949 42.059 -0.260 0.000 1.386 5 L HN 0.703 nan 8.230 nan 0.000 0.578 6 W N 2.112 123.404 121.300 -0.012 0.000 2.465 6 W HA -0.060 4.601 4.660 0.002 0.000 0.268 6 W C 1.237 177.749 176.519 -0.012 0.000 1.242 6 W CA 0.866 58.203 57.345 -0.012 0.000 1.248 6 W CB -0.105 29.350 29.460 -0.009 0.000 1.118 6 W HN 0.130 nan 8.180 nan 0.000 0.587 7 K N 0.677 121.176 120.400 0.164 0.000 2.352 7 K HA 0.533 4.854 4.320 0.001 0.000 0.240 7 K C -0.001 176.619 176.600 0.033 0.000 1.017 7 K CA -0.918 55.420 56.287 0.086 0.000 0.851 7 K CB 0.530 33.080 32.500 0.083 0.000 1.261 7 K HN -0.063 nan 8.250 nan 0.000 0.451 8 R N 1.877 122.387 120.500 0.017 0.000 2.538 8 R HA 0.103 4.443 4.340 0.001 0.000 0.282 8 R C -1.911 174.390 176.300 0.001 0.000 1.009 8 R CA -1.170 54.929 56.100 -0.002 0.000 1.063 8 R CB 0.353 30.651 30.300 -0.004 0.000 0.945 8 R HN 0.489 nan 8.270 nan 0.000 0.414 9 P HA 0.058 nan 4.420 nan 0.000 0.244 9 P C -0.695 176.601 177.300 -0.007 0.000 1.769 9 P CA 0.181 63.278 63.100 -0.006 0.000 1.102 9 P CB 0.106 31.796 31.700 -0.017 0.000 1.937 10 L N 2.945 124.168 121.223 -0.001 0.000 2.326 10 L HA 0.471 4.812 4.340 0.001 0.000 0.278 10 L C 0.899 177.769 176.870 0.000 0.000 1.092 10 L CA -0.695 54.144 54.840 -0.002 0.000 0.810 10 L CB 1.357 43.416 42.059 0.000 0.000 1.153 10 L HN 0.120 nan 8.230 nan 0.000 0.439 11 V N -0.665 119.247 119.914 -0.002 0.000 3.130 11 V HA 0.591 4.712 4.120 0.001 0.000 0.310 11 V C -0.178 175.917 176.094 0.001 0.000 1.158 11 V CA -0.662 61.638 62.300 0.001 0.000 1.029 11 V CB 1.946 33.768 31.823 -0.001 0.000 1.057 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 4.168 118.726 114.554 0.005 0.000 2.817 12 T HA 0.685 5.036 4.350 0.001 0.000 0.293 12 T C 0.002 174.706 174.700 0.006 0.000 0.964 12 T CA 0.078 62.180 62.100 0.004 0.000 1.085 12 T CB 0.548 69.419 68.868 0.006 0.000 0.921 12 T HN 0.947 nan 8.240 nan 0.000 0.502 13 I N -1.252 119.319 120.570 0.001 0.000 2.797 13 I HA 0.958 5.129 4.170 0.001 0.000 0.307 13 I C -0.102 176.014 176.117 -0.002 0.000 1.033 13 I CA -1.591 59.710 61.300 0.002 0.000 1.071 13 I CB 1.726 39.724 38.000 -0.003 0.000 1.255 13 I HN 0.552 nan 8.210 nan 0.000 0.445 14 R N 4.452 124.952 120.500 -0.001 0.000 2.437 14 R HA 0.896 5.237 4.340 0.001 0.000 0.310 14 R C -1.397 174.896 176.300 -0.012 0.000 0.955 14 R CA -0.574 55.522 56.100 -0.006 0.000 0.851 14 R CB 1.299 31.598 30.300 -0.002 0.000 1.161 14 R HN 0.904 nan 8.270 nan 0.000 0.446 15 I N 0.825 121.382 120.570 -0.021 0.000 2.710 15 I HA 0.532 4.703 4.170 0.001 0.000 0.290 15 I C 0.893 176.985 176.117 -0.042 0.000 1.318 15 I CA 0.211 61.492 61.300 -0.033 0.000 1.045 15 I CB 2.181 40.155 38.000 -0.043 0.000 1.307 15 I HN 1.148 nan 8.210 nan 0.000 0.424 16 G N 4.621 113.395 108.800 -0.044 0.000 2.296 16 G HA2 -0.144 3.816 3.960 0.001 0.000 0.282 16 G HA3 -0.144 3.816 3.960 0.001 0.000 0.282 16 G C 1.083 175.965 174.900 -0.030 0.000 1.014 16 G CA 0.764 45.838 45.100 -0.044 0.000 0.812 16 G HN 2.163 nan 8.290 nan 0.000 0.508 17 G N -1.807 106.980 108.800 -0.022 0.000 2.179 17 G HA2 -0.222 3.738 3.960 0.001 0.000 0.260 17 G HA3 -0.222 3.738 3.960 0.001 0.000 0.260 17 G C 0.216 175.107 174.900 -0.016 0.000 0.977 17 G CA 1.423 46.514 45.100 -0.016 0.000 0.641 17 G HN 1.570 nan 8.290 nan 0.000 0.533 18 Q N -0.243 119.545 119.800 -0.021 0.000 2.345 18 Q HA 0.744 5.084 4.340 0.001 0.000 0.268 18 Q C -0.071 175.918 176.000 -0.018 0.000 1.054 18 Q CA -1.041 54.749 55.803 -0.020 0.000 0.835 18 Q CB 1.137 29.858 28.738 -0.027 0.000 1.339 18 Q HN 0.312 nan 8.270 nan 0.000 0.447 19 L N 2.940 124.155 121.223 -0.014 0.000 2.334 19 L HA 0.555 4.896 4.340 0.001 0.000 0.277 19 L C -0.330 176.532 176.870 -0.014 0.000 1.075 19 L CA -0.364 54.469 54.840 -0.012 0.000 0.804 19 L CB 1.155 43.210 42.059 -0.007 0.000 1.174 19 L HN 0.653 nan 8.230 nan 0.000 0.438 20 K N 1.547 121.939 120.400 -0.014 0.000 2.522 20 K HA 0.449 4.769 4.320 0.001 0.000 0.275 20 K C -1.371 175.222 176.600 -0.011 0.000 1.006 20 K CA -0.919 55.358 56.287 -0.016 0.000 0.890 20 K CB 2.559 35.046 32.500 -0.022 0.000 1.475 20 K HN 0.443 nan 8.250 nan 0.000 0.441 21 E N 0.704 120.897 120.200 -0.012 0.000 2.183 21 E HA 0.631 4.982 4.350 0.001 0.000 0.271 21 E C -1.645 174.948 176.600 -0.012 0.000 0.919 21 E CA -0.666 55.728 56.400 -0.009 0.000 0.781 21 E CB 1.593 31.289 29.700 -0.007 0.000 1.140 21 E HN 0.636 nan 8.360 nan 0.000 0.402 22 A N 3.693 126.507 122.820 -0.011 0.000 2.566 22 A HA 0.558 4.879 4.320 0.001 0.000 0.292 22 A C -1.824 175.751 177.584 -0.014 0.000 1.112 22 A CA -0.785 51.243 52.037 -0.014 0.000 0.707 22 A CB 1.386 20.377 19.000 -0.015 0.000 1.302 22 A HN 0.562 nan 8.150 nan 0.000 0.409 23 L N 1.255 122.468 121.223 -0.016 0.000 2.272 23 L HA 0.542 4.883 4.340 0.001 0.000 0.289 23 L C -0.743 176.115 176.870 -0.021 0.000 1.032 23 L CA -0.275 54.554 54.840 -0.018 0.000 0.810 23 L CB 0.679 42.726 42.059 -0.021 0.000 1.205 23 L HN 0.588 nan 8.230 nan 0.000 0.422 24 L N 5.009 126.219 121.223 -0.021 0.000 2.433 24 L HA 0.224 4.565 4.340 0.001 0.000 0.275 24 L C -0.368 176.486 176.870 -0.027 0.000 1.128 24 L CA 0.156 54.981 54.840 -0.024 0.000 0.875 24 L CB 0.177 42.220 42.059 -0.027 0.000 1.171 24 L HN 0.615 nan 8.230 nan 0.000 0.463 25 D N 1.818 122.203 120.400 -0.026 0.000 2.375 25 D HA 0.093 4.734 4.640 0.001 0.000 0.259 25 D C 1.137 177.421 176.300 -0.027 0.000 1.235 25 D CA -0.382 53.601 54.000 -0.029 0.000 0.924 25 D CB 1.208 41.991 40.800 -0.029 0.000 1.143 25 D HN 0.577 nan 8.370 nan 0.000 0.529 26 T N -0.613 113.925 114.554 -0.028 0.000 2.962 26 T HA -0.003 4.348 4.350 0.001 0.000 0.270 26 T C 1.771 176.457 174.700 -0.023 0.000 1.088 26 T CA 0.792 62.879 62.100 -0.022 0.000 1.127 26 T CB -0.008 68.849 68.868 -0.019 0.000 0.883 26 T HN 0.283 nan 8.240 nan 0.000 0.493 27 G N 0.712 109.494 108.800 -0.030 0.000 2.920 27 G HA2 0.477 4.437 3.960 0.001 0.000 0.208 27 G HA3 0.477 4.437 3.960 0.001 0.000 0.208 27 G C 0.389 175.269 174.900 -0.033 0.000 1.159 27 G CA 0.033 45.114 45.100 -0.032 0.000 0.784 27 G HN 0.839 nan 8.290 nan 0.000 0.535 28 A N 0.182 122.984 122.820 -0.029 0.000 2.303 28 A HA 0.556 4.877 4.320 0.001 0.000 0.320 28 A C 0.522 178.094 177.584 -0.020 0.000 1.192 28 A CA -0.500 51.519 52.037 -0.029 0.000 0.821 28 A CB 1.055 20.038 19.000 -0.029 0.000 1.188 28 A HN 0.020 nan 8.150 nan 0.000 0.492 29 D N 0.780 121.169 120.400 -0.018 0.000 2.144 29 D HA -0.027 4.614 4.640 0.001 0.000 0.200 29 D C -0.029 176.269 176.300 -0.003 0.000 0.978 29 D CA 1.616 55.612 54.000 -0.008 0.000 0.833 29 D CB 0.260 41.058 40.800 -0.003 0.000 0.961 29 D HN 0.601 nan 8.370 nan 0.000 0.470 30 D N -0.929 119.467 120.400 -0.006 0.000 2.374 30 D HA 0.289 4.930 4.640 0.001 0.000 0.239 30 D C -0.411 175.888 176.300 -0.003 0.000 0.991 30 D CA -0.310 53.691 54.000 0.002 0.000 0.960 30 D CB 1.642 42.445 40.800 0.005 0.000 1.284 30 D HN -0.266 nan 8.370 nan 0.000 0.512 31 T N 0.551 115.108 114.554 0.005 0.000 2.767 31 T HA 0.484 4.835 4.350 0.001 0.000 0.284 31 T C -0.241 174.461 174.700 0.003 0.000 0.973 31 T CA -0.493 61.607 62.100 0.001 0.000 0.996 31 T CB 0.864 69.736 68.868 0.006 0.000 0.927 31 T HN 0.032 nan 8.240 nan 0.000 0.456 32 V N 5.330 125.239 119.914 -0.008 0.000 2.577 32 V HA 0.528 4.649 4.120 0.001 0.000 0.303 32 V C -0.428 175.655 176.094 -0.019 0.000 1.042 32 V CA -0.904 61.390 62.300 -0.011 0.000 0.872 32 V CB 1.569 33.381 31.823 -0.019 0.000 0.998 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 L N 2.687 123.897 121.223 -0.022 0.000 2.333 33 L HA 0.605 4.946 4.340 0.001 0.000 0.269 33 L C 0.426 177.273 176.870 -0.038 0.000 1.010 33 L CA -0.818 54.002 54.840 -0.033 0.000 0.818 33 L CB 2.120 44.152 42.059 -0.044 0.000 1.306 33 L HN 0.611 nan 8.230 nan 0.000 0.430 34 E N 0.860 121.037 120.200 -0.038 0.000 2.438 34 E HA -0.000 4.351 4.350 0.001 0.000 0.261 34 E C -0.526 176.043 176.600 -0.050 0.000 1.103 34 E CA -0.064 56.312 56.400 -0.040 0.000 0.959 34 E CB 0.411 30.090 29.700 -0.033 0.000 0.958 34 E HN 0.433 nan 8.360 nan 0.000 0.447 35 E N 1.799 121.968 120.200 -0.051 0.000 2.529 35 E HA -0.015 4.336 4.350 0.001 0.000 0.259 35 E C 0.015 176.578 176.600 -0.062 0.000 0.966 35 E CA 0.716 57.078 56.400 -0.063 0.000 0.937 35 E CB 0.160 29.827 29.700 -0.056 0.000 0.923 35 E HN 0.303 nan 8.360 nan 0.000 0.468 36 M N 0.750 120.303 119.600 -0.079 0.000 2.833 36 M HA 0.421 4.902 4.480 0.001 0.000 0.270 36 M C -1.463 174.778 176.300 -0.097 0.000 1.209 36 M CA -1.165 54.087 55.300 -0.080 0.000 0.826 36 M CB 1.515 34.060 32.600 -0.092 0.000 1.657 36 M HN -0.016 nan 8.290 nan 0.000 0.492 37 N N 1.486 120.136 118.700 -0.083 0.000 2.455 37 N HA 0.709 5.449 4.740 0.001 0.000 0.280 37 N C -1.550 173.860 175.510 -0.167 0.000 1.055 37 N CA -0.137 52.868 53.050 -0.076 0.000 0.961 37 N CB 1.625 40.099 38.487 -0.022 0.000 1.121 37 N HN 0.566 nan 8.380 nan 0.000 0.476 38 L N 2.540 123.597 121.223 -0.276 0.000 2.381 38 L HA 0.507 4.848 4.340 0.001 0.000 0.268 38 L C -2.164 174.633 176.870 -0.121 0.000 0.997 38 L CA -1.884 52.722 54.840 -0.389 0.000 0.818 38 L CB 2.293 43.765 42.059 -0.977 0.000 1.310 38 L HN 0.241 nan 8.230 nan 0.000 0.416 39 P HA 0.350 nan 4.420 nan 0.000 0.269 39 P C 0.047 177.472 177.300 0.208 0.000 1.215 39 P CA 0.300 63.452 63.100 0.087 0.000 0.780 39 P CB 0.675 32.402 31.700 0.045 0.000 0.898 40 G N -1.017 107.909 108.800 0.211 0.000 2.728 40 G HA2 0.236 4.197 3.960 0.001 0.000 0.294 40 G HA3 0.236 4.197 3.960 0.001 0.000 0.294 40 G C -0.387 174.671 174.900 0.263 0.000 1.342 40 G CA -0.339 44.885 45.100 0.207 0.000 0.866 40 G HN 0.668 nan 8.290 nan 0.000 0.534 41 K N -0.072 120.406 120.400 0.130 0.000 2.154 41 K HA 0.695 5.016 4.320 0.001 0.000 0.264 41 K C 0.478 177.049 176.600 -0.047 0.000 1.008 41 K CA 0.661 56.942 56.287 -0.009 0.000 0.937 41 K CB 0.645 33.097 32.500 -0.080 0.000 1.002 41 K HN 1.828 nan 8.250 nan 0.000 0.469 42 W N -1.839 119.271 121.300 -0.316 0.000 2.975 42 W HA 0.762 5.423 4.660 0.001 0.000 0.342 42 W C -0.459 175.897 176.519 -0.271 0.000 1.168 42 W CA -0.798 56.233 57.345 -0.523 0.000 1.141 42 W CB 0.572 29.375 29.460 -1.094 0.000 1.445 42 W HN 0.814 nan 8.180 nan 0.000 0.560 43 K N 1.689 122.152 120.400 0.104 0.000 2.324 43 K HA 0.653 4.973 4.320 0.001 0.000 0.253 43 K C -3.054 173.715 176.600 0.283 0.000 0.932 43 K CA -1.748 54.570 56.287 0.053 0.000 0.799 43 K CB 0.982 33.490 32.500 0.014 0.000 1.154 43 K HN 0.274 nan 8.250 nan 0.000 0.425 44 P HA 0.361 nan 4.420 nan 0.000 0.268 44 P C -0.402 176.985 177.300 0.144 0.000 1.204 44 P CA 0.041 63.307 63.100 0.276 0.000 0.768 44 P CB 0.946 32.766 31.700 0.200 0.000 0.842 45 K N 2.062 122.537 120.400 0.124 0.000 2.509 45 K HA 0.791 5.112 4.320 0.001 0.000 0.266 45 K C -0.993 175.664 176.600 0.096 0.000 0.987 45 K CA -0.670 55.672 56.287 0.093 0.000 0.868 45 K CB 1.463 34.013 32.500 0.083 0.000 1.421 45 K HN 0.461 nan 8.250 nan 0.000 0.444 46 M N 1.818 121.486 119.600 0.113 0.000 2.465 46 M HA 0.716 5.197 4.480 0.001 0.000 0.316 46 M C -0.484 175.950 176.300 0.222 0.000 1.121 46 M CA -1.074 54.328 55.300 0.171 0.000 0.934 46 M CB 1.728 34.441 32.600 0.188 0.000 1.692 46 M HN 0.779 nan 8.290 nan 0.000 0.444 47 I N -1.121 119.562 120.570 0.188 0.000 2.828 47 I HA 1.049 5.220 4.170 0.001 0.000 0.302 47 I C -0.610 175.335 176.117 -0.286 0.000 1.101 47 I CA -0.805 60.519 61.300 0.039 0.000 1.031 47 I CB 2.390 40.378 38.000 -0.020 0.000 1.231 47 I HN 0.681 nan 8.210 nan 0.000 0.427 48 G N 1.562 109.930 108.800 -0.720 0.000 2.571 48 G HA2 0.788 4.748 3.960 0.001 0.000 0.304 48 G HA3 0.788 4.748 3.960 0.001 0.000 0.304 48 G C -0.859 173.658 174.900 -0.638 0.000 1.314 48 G CA -0.499 43.744 45.100 -1.429 0.000 0.975 48 G HN 1.126 nan 8.290 nan 0.000 0.485 49 G N -0.432 108.088 108.800 -0.468 0.000 2.976 49 G HA2 0.512 4.473 3.960 0.001 0.000 0.276 49 G HA3 0.512 4.473 3.960 0.001 0.000 0.276 49 G C -0.752 174.047 174.900 -0.168 0.000 1.207 49 G CA -0.931 44.023 45.100 -0.244 0.000 0.803 49 G HN 0.704 nan 8.290 nan 0.000 0.572 50 I N 1.458 121.967 120.570 -0.103 0.000 2.648 50 I HA 0.310 4.480 4.170 0.001 0.000 0.284 50 I C 1.573 177.658 176.117 -0.055 0.000 1.153 50 I CA 1.990 63.252 61.300 -0.063 0.000 1.426 50 I CB 1.011 38.983 38.000 -0.047 0.000 1.381 50 I HN 1.128 nan 8.210 nan 0.000 0.571 51 G N 3.579 112.362 108.800 -0.028 0.000 2.253 51 G HA2 -0.084 3.877 3.960 0.001 0.000 0.251 51 G HA3 -0.084 3.877 3.960 0.001 0.000 0.251 51 G C 0.538 175.442 174.900 0.006 0.000 0.998 51 G CA -0.101 44.992 45.100 -0.011 0.000 0.621 51 G HN 1.563 nan 8.290 nan 0.000 0.524 52 G N -1.347 107.443 108.800 -0.017 0.000 2.297 52 G HA2 0.400 4.361 3.960 0.001 0.000 0.209 52 G HA3 0.400 4.361 3.960 0.001 0.000 0.209 52 G C -0.589 174.283 174.900 -0.046 0.000 1.267 52 G CA -0.136 45.000 45.100 0.060 0.000 1.127 52 G HN 1.061 nan 8.290 nan 0.000 0.498 53 F N 1.009 120.959 119.950 0.000 0.000 2.432 53 F HA 0.825 5.352 4.527 0.000 0.000 0.329 53 F C 1.078 176.878 175.800 0.001 0.000 1.076 53 F CA -0.289 57.712 58.000 0.001 0.000 1.018 53 F CB 1.713 40.715 39.000 0.003 0.000 1.201 53 F HN 0.638 nan 8.300 nan 0.000 0.489 54 I N -1.249 119.408 120.570 0.145 0.000 2.934 54 I HA 0.602 4.772 4.170 0.001 0.000 0.306 54 I C -1.426 174.750 176.117 0.099 0.000 1.110 54 I CA -1.283 60.071 61.300 0.089 0.000 1.019 54 I CB 2.391 40.406 38.000 0.025 0.000 1.227 54 I HN 0.380 nan 8.210 nan 0.000 0.434 55 K N 3.137 123.577 120.400 0.067 0.000 2.201 55 K HA 0.646 4.967 4.320 0.001 0.000 0.278 55 K C -0.588 176.023 176.600 0.020 0.000 1.027 55 K CA -0.648 55.673 56.287 0.057 0.000 0.909 55 K CB 1.956 34.486 32.500 0.051 0.000 1.062 55 K HN 0.576 nan 8.250 nan 0.000 0.465 56 V N -0.415 119.511 119.914 0.019 0.000 3.141 56 V HA 0.573 4.694 4.120 0.001 0.000 0.312 56 V C -0.855 175.204 176.094 -0.059 0.000 1.157 56 V CA -1.395 60.887 62.300 -0.029 0.000 1.041 56 V CB 1.907 33.728 31.823 -0.002 0.000 1.071 56 V HN 0.670 nan 8.190 nan 0.000 0.441 57 R N 1.446 121.842 120.500 -0.174 0.000 2.294 57 R HA 0.480 4.821 4.340 0.001 0.000 0.319 57 R C -0.600 175.663 176.300 -0.061 0.000 0.984 57 R CA -0.406 55.524 56.100 -0.285 0.000 0.861 57 R CB 1.634 31.365 30.300 -0.949 0.000 1.104 57 R HN 0.875 nan 8.270 nan 0.000 0.451 58 Q N 3.555 123.378 119.800 0.038 0.000 2.360 58 Q HA 0.179 4.520 4.340 0.001 0.000 0.254 58 Q C -1.411 174.587 176.000 -0.004 0.000 0.975 58 Q CA -0.412 55.427 55.803 0.060 0.000 0.912 58 Q CB 0.642 29.425 28.738 0.075 0.000 1.212 58 Q HN 0.518 nan 8.270 nan 0.000 0.452 59 Y N 2.511 122.877 120.300 0.109 0.000 2.331 59 Y HA 0.298 4.848 4.550 0.001 0.000 0.338 59 Y C -0.191 175.752 175.900 0.072 0.000 0.992 59 Y CA -0.717 57.450 58.100 0.111 0.000 1.121 59 Y CB 1.394 39.901 38.460 0.079 0.000 1.184 59 Y HN 0.578 nan 8.280 nan 0.000 0.469 60 D N 2.063 122.582 120.400 0.197 0.000 2.217 60 D HA 0.201 4.842 4.640 0.001 0.000 0.248 60 D C -0.193 176.176 176.300 0.115 0.000 1.008 60 D CA -0.414 53.661 54.000 0.125 0.000 0.914 60 D CB 1.529 42.378 40.800 0.082 0.000 1.182 60 D HN 0.451 nan 8.370 nan 0.000 0.451 61 Q N 0.235 120.084 119.800 0.081 0.000 2.463 61 Q HA -0.146 4.194 4.340 0.001 0.000 0.299 61 Q C -1.278 174.760 176.000 0.063 0.000 1.353 61 Q CA 0.383 56.224 55.803 0.063 0.000 0.828 61 Q CB -1.000 27.771 28.738 0.055 0.000 1.157 61 Q HN 0.343 nan 8.270 nan 0.000 0.436 62 I N 1.445 122.052 120.570 0.062 0.000 2.315 62 I HA 0.339 4.509 4.170 0.001 0.000 0.291 62 I C -1.930 174.201 176.117 0.022 0.000 1.006 62 I CA -2.381 58.943 61.300 0.040 0.000 1.265 62 I CB 0.946 38.962 38.000 0.027 0.000 1.387 62 I HN 0.023 nan 8.210 nan 0.000 0.475 63 P HA 0.226 nan 4.420 nan 0.000 0.271 63 P C -0.695 176.607 177.300 0.003 0.000 1.220 63 P CA -0.031 63.075 63.100 0.011 0.000 0.768 63 P CB 0.857 32.562 31.700 0.009 0.000 0.848 64 V N 2.889 122.808 119.914 0.008 0.000 2.760 64 V HA 0.324 4.445 4.120 0.001 0.000 0.309 64 V C -0.167 175.936 176.094 0.016 0.000 1.077 64 V CA -0.657 61.646 62.300 0.005 0.000 0.910 64 V CB 2.193 34.017 31.823 0.002 0.000 1.008 64 V HN 0.473 nan 8.190 nan 0.000 0.424 65 E N 4.058 124.268 120.200 0.016 0.000 2.133 65 E HA 0.619 4.970 4.350 0.001 0.000 0.274 65 E C -1.427 175.194 176.600 0.035 0.000 0.930 65 E CA -0.554 55.864 56.400 0.029 0.000 0.770 65 E CB 1.336 31.048 29.700 0.020 0.000 1.104 65 E HN 0.643 nan 8.360 nan 0.000 0.403 66 I N 4.666 125.272 120.570 0.059 0.000 2.382 66 I HA 0.163 4.334 4.170 0.001 0.000 0.285 66 I C -0.069 176.098 176.117 0.082 0.000 1.007 66 I CA -0.786 60.542 61.300 0.048 0.000 1.142 66 I CB 1.225 39.240 38.000 0.025 0.000 1.289 66 I HN 0.751 nan 8.210 nan 0.000 0.453 67 C N 5.323 124.662 119.300 0.066 0.000 4.114 67 C HA -0.177 4.284 4.460 0.001 0.000 0.300 67 C C 1.656 176.752 174.990 0.176 0.000 1.423 67 C CA 0.729 59.805 59.018 0.096 0.000 2.034 67 C CB -2.617 25.169 27.740 0.077 0.000 1.299 67 C HN 1.302 nan 8.230 nan 0.000 0.727 68 G N -1.327 107.540 108.800 0.113 0.000 2.179 68 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 68 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 68 G C -0.090 174.812 174.900 0.004 0.000 0.977 68 G CA 0.554 45.686 45.100 0.053 0.000 0.641 68 G HN 0.866 nan 8.290 nan 0.000 0.533 69 H N 1.110 120.181 119.070 0.002 0.000 2.489 69 H HA 0.598 5.155 4.556 0.001 0.000 0.322 69 H C 0.622 175.951 175.328 0.002 0.000 1.091 69 H CA 0.225 56.274 56.048 0.002 0.000 1.291 69 H CB 1.349 31.113 29.762 0.003 0.000 1.436 69 H HN 0.558 nan 8.280 nan 0.000 0.480 70 K N 1.489 121.938 120.400 0.082 0.000 2.143 70 K HA 0.709 5.030 4.320 0.001 0.000 0.272 70 K C -0.507 176.125 176.600 0.055 0.000 1.001 70 K CA -0.249 56.068 56.287 0.049 0.000 0.915 70 K CB 1.265 33.777 32.500 0.019 0.000 1.047 70 K HN 0.774 nan 8.250 nan 0.000 0.458 71 A N 1.148 123.992 122.820 0.040 0.000 2.539 71 A HA 0.884 5.205 4.320 0.001 0.000 0.296 71 A C -1.138 176.462 177.584 0.026 0.000 1.073 71 A CA -0.650 51.407 52.037 0.034 0.000 0.700 71 A CB 1.106 20.125 19.000 0.032 0.000 1.296 71 A HN 0.731 nan 8.150 nan 0.000 0.405 72 I N 1.270 121.856 120.570 0.026 0.000 2.529 72 I HA 0.615 4.786 4.170 0.001 0.000 0.284 72 I C 0.314 176.449 176.117 0.030 0.000 1.088 72 I CA -0.134 61.181 61.300 0.026 0.000 1.062 72 I CB 1.997 40.011 38.000 0.025 0.000 1.218 72 I HN 0.978 nan 8.210 nan 0.000 0.442 73 G N 3.072 111.892 108.800 0.034 0.000 2.561 73 G HA2 0.406 4.367 3.960 0.001 0.000 0.310 73 G HA3 0.406 4.367 3.960 0.001 0.000 0.310 73 G C -1.217 173.714 174.900 0.052 0.000 1.292 73 G CA -0.454 44.669 45.100 0.039 0.000 0.811 73 G HN 0.251 nan 8.290 nan 0.000 0.482 74 T N 0.544 115.130 114.554 0.054 0.000 2.814 74 T HA 0.475 4.825 4.350 0.001 0.000 0.297 74 T C -0.147 174.595 174.700 0.070 0.000 0.956 74 T CA 0.119 62.263 62.100 0.073 0.000 1.123 74 T CB 1.069 69.975 68.868 0.063 0.000 0.902 74 T HN 0.511 nan 8.240 nan 0.000 0.528 75 V N 5.466 125.441 119.914 0.102 0.000 2.487 75 V HA 0.423 4.543 4.120 0.001 0.000 0.298 75 V C -0.106 176.069 176.094 0.135 0.000 1.028 75 V CA -0.918 61.433 62.300 0.084 0.000 0.860 75 V CB 1.556 33.405 31.823 0.042 0.000 0.991 75 V HN 0.725 nan 8.190 nan 0.000 0.427 76 L N 4.893 126.166 121.223 0.084 0.000 2.325 76 L HA 0.713 5.054 4.340 0.001 0.000 0.279 76 L C -0.622 176.278 176.870 0.049 0.000 1.054 76 L CA -0.766 54.122 54.840 0.079 0.000 0.804 76 L CB 1.796 43.880 42.059 0.041 0.000 1.200 76 L HN 0.337 nan 8.230 nan 0.000 0.436 77 V N 1.883 121.822 119.914 0.042 0.000 2.531 77 V HA 0.924 5.045 4.120 0.001 0.000 0.301 77 V C 0.266 176.322 176.094 -0.064 0.000 1.034 77 V CA -0.185 62.107 62.300 -0.012 0.000 0.865 77 V CB 1.438 33.265 31.823 0.007 0.000 0.995 77 V HN 1.031 nan 8.190 nan 0.000 0.424 78 G N 5.289 114.054 108.800 -0.058 0.000 2.341 78 G HA2 0.410 4.370 3.960 0.001 0.000 0.299 78 G HA3 0.410 4.370 3.960 0.001 0.000 0.299 78 G C -3.100 171.774 174.900 -0.043 0.000 1.274 78 G CA -0.441 44.622 45.100 -0.062 0.000 0.853 78 G HN 0.374 nan 8.290 nan 0.000 0.493 79 P HA 0.180 nan 4.420 nan 0.000 0.228 79 P C 0.388 177.674 177.300 -0.024 0.000 1.748 79 P CA 0.262 63.347 63.100 -0.026 0.000 0.909 79 P CB -0.286 31.403 31.700 -0.018 0.000 1.882 80 T N 1.462 116.000 114.554 -0.028 0.000 2.919 80 T HA 0.160 4.511 4.350 0.001 0.000 0.302 80 T C -1.219 173.465 174.700 -0.026 0.000 1.031 80 T CA -1.288 60.795 62.100 -0.029 0.000 1.127 80 T CB 0.308 69.157 68.868 -0.031 0.000 0.952 80 T HN 0.010 nan 8.240 nan 0.000 0.540 81 P HA 0.062 nan 4.420 nan 0.000 0.219 81 P C 0.270 177.557 177.300 -0.022 0.000 1.146 81 P CA 0.881 63.968 63.100 -0.023 0.000 0.808 81 P CB 0.253 31.939 31.700 -0.023 0.000 0.779 82 T N -1.929 112.611 114.554 -0.024 0.000 2.840 82 T HA 0.259 4.610 4.350 0.001 0.000 0.317 82 T C -1.377 173.308 174.700 -0.024 0.000 1.401 82 T CA -0.853 61.234 62.100 -0.023 0.000 1.028 82 T CB 0.439 69.294 68.868 -0.021 0.000 1.317 82 T HN -0.346 nan 8.240 nan 0.000 0.495 83 N N 1.885 120.571 118.700 -0.023 0.000 2.452 83 N HA 0.375 5.116 4.740 0.001 0.000 0.266 83 N C -0.221 175.276 175.510 -0.022 0.000 1.175 83 N CA -0.039 52.997 53.050 -0.023 0.000 0.945 83 N CB 0.979 39.453 38.487 -0.023 0.000 1.063 83 N HN 0.566 nan 8.380 nan 0.000 0.472 84 V N 0.355 120.255 119.914 -0.022 0.000 2.656 84 V HA 0.561 4.682 4.120 0.001 0.000 0.307 84 V C -0.339 175.744 176.094 -0.018 0.000 1.051 84 V CA -1.000 61.287 62.300 -0.022 0.000 0.893 84 V CB 1.985 33.792 31.823 -0.026 0.000 0.999 84 V HN 0.263 nan 8.190 nan 0.000 0.426 85 I N 4.660 125.220 120.570 -0.017 0.000 2.304 85 I HA 0.630 4.800 4.170 0.001 0.000 0.291 85 I C 1.014 177.122 176.117 -0.015 0.000 1.018 85 I CA 0.341 61.632 61.300 -0.014 0.000 1.260 85 I CB 0.621 38.612 38.000 -0.014 0.000 1.390 85 I HN 0.967 nan 8.210 nan 0.000 0.475 86 G N 5.696 114.489 108.800 -0.011 0.000 2.557 86 G HA2 0.393 4.353 3.960 0.001 0.000 0.302 86 G HA3 0.393 4.353 3.960 0.001 0.000 0.302 86 G C 0.832 175.727 174.900 -0.007 0.000 1.311 86 G CA -0.534 44.559 45.100 -0.011 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.098 120.594 120.500 -0.006 0.000 2.152 87 R HA -0.122 4.219 4.340 0.001 0.000 0.232 87 R C 2.407 178.708 176.300 0.002 0.000 1.117 87 R CA 1.347 57.445 56.100 -0.003 0.000 0.981 87 R CB -0.132 30.166 30.300 -0.003 0.000 0.870 87 R HN 0.693 nan 8.270 nan 0.000 0.451 88 N N 1.213 119.917 118.700 0.005 0.000 2.205 88 N HA -0.197 4.543 4.740 0.001 0.000 0.186 88 N C 1.520 177.037 175.510 0.011 0.000 1.015 88 N CA 1.511 54.567 53.050 0.011 0.000 0.862 88 N CB -0.279 38.217 38.487 0.016 0.000 0.986 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.297 120.931 121.223 0.008 0.000 2.425 89 L HA 0.223 4.563 4.340 0.001 0.000 0.215 89 L C 2.443 179.314 176.870 0.002 0.000 1.065 89 L CA 0.002 54.847 54.840 0.009 0.000 0.842 89 L CB -0.172 41.892 42.059 0.009 0.000 1.033 89 L HN -0.016 nan 8.230 nan 0.000 0.474 90 L N 0.314 121.533 121.223 -0.006 0.000 2.079 90 L HA -0.191 4.150 4.340 0.001 0.000 0.210 90 L C 2.838 179.701 176.870 -0.012 0.000 1.081 90 L CA 1.989 56.820 54.840 -0.015 0.000 0.752 90 L CB -1.035 41.013 42.059 -0.018 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.349 111.203 114.554 -0.003 0.000 2.788 91 T HA -0.234 4.117 4.350 0.001 0.000 0.268 91 T C 1.760 176.465 174.700 0.009 0.000 1.044 91 T CA 1.024 63.126 62.100 0.002 0.000 1.139 91 T CB -0.307 68.565 68.868 0.006 0.000 0.867 91 T HN 0.386 nan 8.240 nan 0.000 0.454 92 Q N 0.936 120.744 119.800 0.013 0.000 2.167 92 Q HA 0.060 4.401 4.340 0.001 0.000 0.202 92 Q C 2.362 178.384 176.000 0.036 0.000 0.970 92 Q CA 1.411 57.228 55.803 0.024 0.000 0.855 92 Q CB -0.409 28.345 28.738 0.026 0.000 0.911 92 Q HN 0.852 nan 8.270 nan 0.000 0.438 93 I N -4.117 116.467 120.570 0.023 0.000 3.875 93 I HA 0.357 4.528 4.170 0.001 0.000 0.329 93 I C 0.751 176.864 176.117 -0.007 0.000 1.295 93 I CA 0.515 61.832 61.300 0.029 0.000 1.129 93 I CB 0.071 38.053 38.000 -0.029 0.000 1.008 93 I HN 0.142 nan 8.210 nan 0.000 0.413 94 G N 1.560 110.360 108.800 -0.001 0.000 2.160 94 G HA2 -0.294 3.667 3.960 0.001 0.000 0.244 94 G HA3 -0.294 3.667 3.960 0.001 0.000 0.244 94 G C 0.153 175.036 174.900 -0.028 0.000 1.022 94 G CA 0.065 45.163 45.100 -0.003 0.000 0.741 94 G HN 0.589 nan 8.290 nan 0.000 0.508 95 C N 2.032 121.308 119.300 -0.040 0.000 2.514 95 C HA 0.833 5.294 4.460 0.001 0.000 0.392 95 C C 1.160 176.137 174.990 -0.022 0.000 1.294 95 C CA 0.734 59.724 59.018 -0.045 0.000 1.957 95 C CB -0.303 27.405 27.740 -0.054 0.000 2.541 95 C HN 1.058 nan 8.230 nan 0.000 0.569 96 T N 4.509 119.053 114.554 -0.017 0.000 2.916 96 T HA 0.618 4.969 4.350 0.001 0.000 0.292 96 T C -0.759 173.946 174.700 0.008 0.000 1.064 96 T CA -0.813 61.285 62.100 -0.004 0.000 1.011 96 T CB 1.013 69.878 68.868 -0.005 0.000 1.152 96 T HN 0.612 nan 8.240 nan 0.000 0.510 97 L N 1.702 122.942 121.223 0.028 0.000 2.325 97 L HA 0.574 4.915 4.340 0.001 0.000 0.279 97 L C -0.392 176.528 176.870 0.083 0.000 1.054 97 L CA -0.756 54.123 54.840 0.066 0.000 0.804 97 L CB 1.078 43.197 42.059 0.099 0.000 1.200 97 L HN 0.761 nan 8.230 nan 0.000 0.436 98 N N 2.777 121.547 118.700 0.117 0.000 2.336 98 N HA 0.712 5.452 4.740 0.001 0.000 0.290 98 N C -1.260 174.369 175.510 0.198 0.000 1.058 98 N CA -0.498 52.593 53.050 0.069 0.000 0.865 98 N CB 2.079 40.578 38.487 0.021 0.000 1.581 98 N HN 0.406 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574